Vibrational Frequencies calculated at B2PLYP/6-311+G(3df,2p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3288 |
3288 |
1.07 |
37.75 |
0.69 |
0.81 |
2 |
A' |
3228 |
3228 |
4.86 |
107.58 |
0.23 |
0.37 |
3 |
A' |
3188 |
3188 |
1.13 |
64.29 |
0.11 |
0.19 |
4 |
A' |
1706 |
1706 |
109.08 |
36.51 |
0.03 |
0.06 |
5 |
A' |
1423 |
1423 |
5.17 |
3.88 |
0.32 |
0.48 |
6 |
A' |
1343 |
1343 |
2.53 |
17.09 |
0.38 |
0.55 |
7 |
A' |
1175 |
1175 |
99.17 |
2.17 |
0.20 |
0.33 |
8 |
A' |
943 |
943 |
44.59 |
4.98 |
0.30 |
0.46 |
9 |
A' |
488 |
488 |
4.10 |
1.53 |
0.55 |
0.71 |
10 |
A" |
973 |
973 |
32.80 |
1.08 |
0.75 |
0.86 |
11 |
A" |
897 |
897 |
49.62 |
3.95 |
0.75 |
0.86 |
12 |
A" |
736 |
736 |
4.49 |
0.39 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9694.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9694.2 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.311 |
|
|
|
2 |
C |
-0.410 |
|
|
|
3 |
F |
-0.369 |
|
|
|
4 |
H |
0.153 |
|
|
|
5 |
H |
0.156 |
|
|
|
6 |
H |
0.159 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.189 |
0.808 |
0.000 |
1.438 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.803 |
-0.893 |
-0.010 |
y |
-0.893 |
-15.720 |
-0.002 |
z |
-0.010 |
-0.002 |
-19.327 |
|
Traceless |
| x | y | z |
x |
-0.280 |
-0.893 |
-0.010 |
y |
-0.893 |
2.844 |
-0.002 |
z |
-0.010 |
-0.002 |
-2.565 |
|
Polar |
3z2-r2 | -5.130 |
x2-y2 | -2.083 |
xy | -0.893 |
xz | -0.010 |
yz | -0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.056 |
-0.454 |
0.002 |
y |
-0.454 |
3.877 |
0.000 |
z |
0.002 |
0.000 |
3.165 |
<r2> (average value of r
2) Å
2
<r2> |
43.033 |
(<r2>)1/2 |
6.560 |